3-bromo-2-pentan-2-yl-7-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

C16H21BrN4 — CID 136838743

IUPAC3-bromo-2-pentan-2-yl-7-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCCCC(C)c1nn2c(c1Br)NCCC2c1ccccn1
InChIInChI=1S/C16H21BrN4/c1-3-6-11(2)15-14(17)16-19-10-8-13(21(16)20-15)12-7-4-5-9-18-12/h4-5,7,9,11,13,19H,3,6,8,10H2,1-2H3
InChIKeyWEHVOMVBHOZLQO-UHFFFAOYSA-N
MW349.28 g/mol
LogP4.35
Rot. Bonds4

About 3-bromo-2-pentan-2-yl-7-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine

3-bromo-2-pentan-2-yl-7-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (PubChem CID 136838743) has the molecular formula C16H21BrN4 and a molecular weight of 349.28 g/mol. Its IUPAC name is 3-bromo-2-pentan-2-yl-7-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-2-pentan-2-yl-7-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
PubChem CID136838743
Molecular FormulaC16H21BrN4
Molecular Weight349.28 g/mol
Exact Mass348.09
IUPAC Name3-bromo-2-pentan-2-yl-7-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
SMILESCCCC(C)c1nn2c(c1Br)NCCC2c1ccccn1
InChIInChI=1S/C16H21BrN4/c1-3-6-11(2)15-14(17)16-19-10-8-13(21(16)20-15)12-7-4-5-9-18-12/h4-5,7,9,11,13,19H,3,6,8,10H2,1-2H3
InChIKeyWEHVOMVBHOZLQO-UHFFFAOYSA-N
XLogP4.35
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-pentan-2-yl-7-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-2-pentan-2-yl-7-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine (CID 136838743) is 3-bromo-2-pentan-2-yl-7-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-2-pentan-2-yl-7-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-2-pentan-2-yl-7-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is CCCC(C)c1nn2c(c1Br)NCCC2c1ccccn1.
What is the InChIKey of 3-bromo-2-pentan-2-yl-7-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
The InChIKey is WEHVOMVBHOZLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4/c1-3-6-11(2)15-14(17)16-19-10-8-13(21(16)20-15)12-7-4-5-9-18-12/h4-5,7,9,11,13,19H,3,6,8,10H2,1-2H3.
What are the key properties of 3-bromo-2-pentan-2-yl-7-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine?
3-bromo-2-pentan-2-yl-7-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine has a molecular weight of 349.28 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-pentan-2-yl-7-pyridin-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 136838743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).